2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid

C20H20ClF4N3O3 — CID 16678900

IUPAC2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClF4N3O3/c1-11-17(21)18(20(23,24)25)26-28(11)10-15(29)27-8-6-13(7-9-27)16(19(30)31)12-2-4-14(22)5-3-12/h2-5,13,16H,6-10H2,1H3,(H,30,31)
InChIKeyVXCURHAHXCZMQF-UHFFFAOYSA-N
MW461.84 g/mol
LogP4.11
Rot. Bonds5

About 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid

2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid (PubChem CID 16678900) has the molecular formula C20H20ClF4N3O3 and a molecular weight of 461.84 g/mol. Its IUPAC name is 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid
PubChem CID16678900
Molecular FormulaC20H20ClF4N3O3
Molecular Weight461.84 g/mol
Exact Mass461.11
IUPAC Name2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClF4N3O3/c1-11-17(21)18(20(23,24)25)26-28(11)10-15(29)27-8-6-13(7-9-27)16(19(30)31)12-2-4-14(22)5-3-12/h2-5,13,16H,6-10H2,1H3,(H,30,31)
InChIKeyVXCURHAHXCZMQF-UHFFFAOYSA-N
XLogP4.11
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid methyl ester
CID 16128274
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid
CID 16128275
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 16128276
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 16128354
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
CID 16678897
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 16678898
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-fluoro-benzyl)-4-hydroxy-piperidin-1-yl]-ethanone
CID 16678993
3-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid
CID 16678995
4-[4-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid
CID 21071137
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 57804267
(E)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 57804271
(Z)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 57804275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid (CID 16678900) is 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid?
The InChIKey is VXCURHAHXCZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O3/c1-11-17(21)18(20(23,24)25)26-28(11)10-15(29)27-8-6-13(7-9-27)16(19(30)31)12-2-4-14(22)5-3-12/h2-5,13,16H,6-10H2,1H3,(H,30,31).
What are the key properties of 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid?
2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid has a molecular weight of 461.84 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 16678900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).